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COMGENEX-ZINC06770941

 MMsINC code: MMs01203920
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1ccnc1CN(C(CCc1ccccc1)C)C(=O)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C21H24N4O3S/c1-15-12-24(21(28)23-20(15)27)14-19(26)25(13-18-22-10-11-29-18)16(2)8-9-17-6-4-3-5-7-17/h3-7,10-12,16H,8-9,13-14H2,1-2H3,(H,23,27,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.21829  SlogP: 3.21497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108861  Sterimol/B1: 3.25263  Sterimol/B2: 4.37676  Sterimol/B3: 4.95446
  Sterimol/B4: 8.81614  Sterimol/L: 17.4952 
 
 Surface and Volume Properties
  Accessible surface: 667.536  Positive charged surface: 391.38  Negative charged surface: 276.156  Volume: 386.5
  Hydrophobic surface: 510.619  Hydrophilic surface: 156.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.