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CHEMDIV-ZINC07006303

 MMsINC code: MMs01071384
Type: Ionized
Formula: C18H24N3O3S2+
SMILES:   s1cc(S(=O)(=O)NCC2CC[NH+](C2)Cc2ccc(cc2)C)cc1C(=O)N
InChI:   InChI=1/C18H23N3O3S2/c1-13-2-4-14(5-3-13)10-21-7-6-15(11-21)9-20-26(23,24)16-8-17(18(19)22)25-12-16/h2-5,8,12,15,20H,6-7,9-11H2,1H3,(H2,19,22)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.54 g/mol  logS: -3.82391  SlogP: 0.80512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486949  Sterimol/B1: 3.48268  Sterimol/B2: 4.22846  Sterimol/B3: 4.24244
  Sterimol/B4: 4.96074  Sterimol/L: 20.6043 
 
 Surface and Volume Properties
  Accessible surface: 660.888  Positive charged surface: 401.606  Negative charged surface: 259.282  Volume: 363.375
  Hydrophobic surface: 449.368  Hydrophilic surface: 211.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01071383
CHEMDIV-ZINC07006303