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NCID-ZINC05742739

 MMsINC code: MMs02493632
Type: Ionized
Formula: C20H29N2O3S2+
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(N)C(O)C(O)C(O)C[NH3+]
InChI:   InChI=1/C20H28N2O3S2/c21-11-16(23)18(24)19(25)17(22)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13,21-22H2/p+1/t16-,17-,18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -3.74154  SlogP: 1.364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058192  Sterimol/B1: 2.5115  Sterimol/B2: 2.97496  Sterimol/B3: 3.95394
  Sterimol/B4: 13.3692  Sterimol/L: 17.257 
 
 Surface and Volume Properties
  Accessible surface: 700.73  Positive charged surface: 449.686  Negative charged surface: 251.044  Volume: 399
  Hydrophobic surface: 488.939  Hydrophilic surface: 211.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs02493631
NCID-ZINC05742739