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ENAMINE-ZINC06509303

 MMsINC code: MMs01665678
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(CC1OCCC1)c1nnc(n1C1CCCCC1C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H29N3O2S/c1-15-6-3-4-8-19(15)24-20(16-9-11-17(25-2)12-10-16)22-23-21(24)27-14-18-7-5-13-26-18/h9-12,15,18-19H,3-8,13-14H2,1-2H3/t15-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=448.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -6.6045  SlogP: 5.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703439  Sterimol/B1: 2.23895  Sterimol/B2: 3.16578  Sterimol/B3: 6.27015
  Sterimol/B4: 6.4775  Sterimol/L: 19.626 
 
 Surface and Volume Properties
  Accessible surface: 634.676  Positive charged surface: 471.692  Negative charged surface: 162.984  Volume: 371.75
  Hydrophobic surface: 563.585  Hydrophilic surface: 71.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.