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ENAMINE-ZINC03478238

 MMsINC code: MMs01464561
Type: Neutral
Formula: C20H21N5OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N5OS/c1-13-7-9-15(10-8-13)19-22-23-20(25(19)21)27-12-18(26)24-14(2)11-16-5-3-4-6-17(16)24/h3-10,14H,11-12,21H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=110.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -7.14755  SlogP: 3.03719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111062  Sterimol/B1: 2.96644  Sterimol/B2: 3.06244  Sterimol/B3: 5.14828
  Sterimol/B4: 5.31301  Sterimol/L: 19.3583 
 
 Surface and Volume Properties
  Accessible surface: 649.58  Positive charged surface: 380.55  Negative charged surface: 269.031  Volume: 359
  Hydrophobic surface: 482.116  Hydrophilic surface: 167.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.