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ENAMINE-ZINC03374102

 MMsINC code: MMs01403353
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCc3ccc(cc3)C)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O2S2/c1-5-23-19(25)17-13(3)14(4)27-18(17)22-20(23)26-11-16(24)21-10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -6.31377  SlogP: 4.45256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292674  Sterimol/B1: 2.56146  Sterimol/B2: 2.78845  Sterimol/B3: 4.61189
  Sterimol/B4: 10.0656  Sterimol/L: 19.8238 
 
 Surface and Volume Properties
  Accessible surface: 693.882  Positive charged surface: 419.863  Negative charged surface: 274.019  Volume: 377
  Hydrophobic surface: 568.833  Hydrophilic surface: 125.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.