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PUBCHEM-ZINC06603876

 MMsINC code: MMs03817313
Type: Neutral
Formula: C18H21N5O2S
SMILES:   s1cc(nc1C(N)CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C18H21N5O2S/c1-2-12(19)18-23-15(9-26-18)17(25)22-14(16(20)24)7-10-8-21-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,21H,2,7,19H2,1H3,(H2,20,24)(H,22,25)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -2.97711  SlogP: 1.95607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104248  Sterimol/B1: 2.40665  Sterimol/B2: 5.28267  Sterimol/B3: 6.55788
  Sterimol/B4: 6.73801  Sterimol/L: 16.928 
 
 Surface and Volume Properties
  Accessible surface: 636.427  Positive charged surface: 377.698  Negative charged surface: 254.567  Volume: 345.125
  Hydrophobic surface: 395.767  Hydrophilic surface: 240.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.