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CHEMDIV-ZINC06818594

MMsINC code: MMs01042107

Type: Neutral
Formula: C20H21N5O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)C1=Nc2nccnc2C(=O)N1CC1OCCC1
InChI:   InChI=1/C20H21N5O3S/c1-13-4-6-14(7-5-13)23-16(26)12-29-20-24-18-17(21-8-9-22-18)19(27)25(20)11-15-3-2-10-28-15/h4-9,15H,2-3,10-12H2,1H3,(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=109.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -4.24657  SlogP: 2.77922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401586  Sterimol/B1: 3.26391  Sterimol/B2: 3.97123  Sterimol/B3: 5.36984
  Sterimol/B4: 8.48489  Sterimol/L: 17.9896 
 
 Surface and Volume Properties
  Accessible surface: 688.187  Positive charged surface: 488.781  Negative charged surface: 199.406  Volume: 375.5
  Hydrophobic surface: 534.08  Hydrophilic surface: 154.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.