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CHEMDIV-ZINC06818596

 MMsINC code: MMs01042109
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-/m1/s1

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Potential Energy
Epot(MMFF94)=109.559 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: 0.0455092  Sterimol/B1: 3.01048  Sterimol/B2: 4.2389  Sterimol/B3: 6.43037
  Sterimol/B4: 7.49637  Sterimol/L: 18.3525 
 
 Surface and Volume Properties
  Accessible surface: 681.8  Positive charged surface: 487.118  Negative charged surface: 194.681  Volume: 373.75
  Hydrophobic surface: 531.807  Hydrophilic surface: 149.993
 
 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.