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ENAMINE-ZINC06111987

 MMsINC code: MMs01656932
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(Cc1ccccc1)CCNC(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1
InChI:   InChI=1/C21H23N3O3S/c1-21(17-10-6-3-7-11-17)19(26)24(20(27)23-21)14-18(25)22-12-13-28-15-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.06195  SlogP: 3.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444603  Sterimol/B1: 3.00912  Sterimol/B2: 3.43329  Sterimol/B3: 4.64325
  Sterimol/B4: 7.41654  Sterimol/L: 20.2421 
 
 Surface and Volume Properties
  Accessible surface: 703.924  Positive charged surface: 422.407  Negative charged surface: 281.517  Volume: 376.75
  Hydrophobic surface: 523.77  Hydrophilic surface: 180.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.