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PUBCHEM-ZINC04458973

 MMsINC code: MMs03122164
Type: Neutral
Formula: C17H21N5O3S
SMILES:   S(C(CC)C(=O)NC(C(OC)=O)c1ccccc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C17H21N5O3S/c1-3-11(26-17-20-12(18)9-13(19)21-17)15(23)22-14(16(24)25-2)10-7-5-4-6-8-10/h4-9,11,14H,3H2,1-2H3,(H,22,23)(H4,18,19,20,21)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.453 g/mol  logS: -4.85278  SlogP: 1.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19467  Sterimol/B1: 2.46987  Sterimol/B2: 3.04306  Sterimol/B3: 6.16531
  Sterimol/B4: 9.75178  Sterimol/L: 14.9993 
 
 Surface and Volume Properties
  Accessible surface: 629.585  Positive charged surface: 421.368  Negative charged surface: 208.218  Volume: 345.25
  Hydrophobic surface: 385.543  Hydrophilic surface: 244.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.