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NCID-ZINC04983181

 MMsINC code: MMs02423606
Type: Neutral
Formula: C14H19N5O4S
SMILES:   S=C(N)c1c2c(ncnc2NCC)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H19N5O4S/c1-2-16-12-8-6(11(15)24)3-19(13(8)18-5-17-12)14-10(22)9(21)7(4-20)23-14/h3,5,7,9-10,14,20-22H,2,4H2,1H3,(H2,15,24)(H,16,17,18)/t7-,9+,10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.403 g/mol  logS: -3.01374  SlogP: -0.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573619  Sterimol/B1: 3.66576  Sterimol/B2: 4.24132  Sterimol/B3: 4.82077
  Sterimol/B4: 5.66755  Sterimol/L: 16.4505 
 
 Surface and Volume Properties
  Accessible surface: 592.151  Positive charged surface: 417.474  Negative charged surface: 170.656  Volume: 308.5
  Hydrophobic surface: 233.759  Hydrophilic surface: 358.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.