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NCID-ZINC01652994

 MMsINC code: MMs02292096
Type: Neutral
Formula: C17H20N10O4S
SMILES:   S=C(NCc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)NCc1[nH]c2c(n1)N(C)C(=O
)N(C)C2=O
InChI:   InChI=1/C17H20N10O4S/c1-24-11-9(13(28)26(3)16(24)30)20-7(22-11)5-18-15(32)19-6-8-21-10-12(23-8)25(2)17(31)27(4)14(10)29/h5-6H2,1-4H3,(H,20,22)(H,21,23)(H2,18,19,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.479 g/mol  logS: -2.83929  SlogP: 0.1135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856514  Sterimol/B1: 1.969  Sterimol/B2: 3.78148  Sterimol/B3: 7.24308
  Sterimol/B4: 7.44938  Sterimol/L: 20.5712 
 
 Surface and Volume Properties
  Accessible surface: 734.591  Positive charged surface: 541.647  Negative charged surface: 192.944  Volume: 384
  Hydrophobic surface: 373.034  Hydrophilic surface: 361.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.