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CHEMDIV-ZINC05614842

 MMsINC code: MMs00996912
Type: Neutral
Formula: C21H23N5OS
SMILES:   S(CC(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C)c1[nH]c2cccnc2n1
InChI:   InChI=1/C21H23N5OS/c1-13-5-6-17-14(10-13)15-11-25(2)9-7-18(15)26(17)19(27)12-28-21-23-16-4-3-8-22-20(16)24-21/h3-6,8,10,15,18H,7,9,11-12H2,1-2H3,(H,22,23,24)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -6.07793  SlogP: 3.19292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017971  Sterimol/B1: 1.969  Sterimol/B2: 2.94052  Sterimol/B3: 3.0072
  Sterimol/B4: 9.63238  Sterimol/L: 19.3632 
 
 Surface and Volume Properties
  Accessible surface: 659.337  Positive charged surface: 458.946  Negative charged surface: 200.392  Volume: 370.5
  Hydrophobic surface: 520.023  Hydrophilic surface: 139.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00996913
CHEMDIV-ZINC05614842