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CHEMDIV-ZINC06875293

 MMsINC code: MMs01050713
Type: Ionized
Formula: C20H30N3O4S+
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCC[NH+]1CCCC1)C
InChI:   InChI=1/C20H29N3O4S/c1-28(26,27)14-9-18(19(24)21-10-6-13-22-11-4-5-12-22)23-15-16-7-2-3-8-17(16)20(23)25/h2-3,7-8,18H,4-6,9-15H2,1H3,(H,21,24)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -2.66058  SlogP: -0.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756313  Sterimol/B1: 2.43957  Sterimol/B2: 3.628  Sterimol/B3: 4.81934
  Sterimol/B4: 10.49  Sterimol/L: 18.1324 
 
 Surface and Volume Properties
  Accessible surface: 708.85  Positive charged surface: 481.166  Negative charged surface: 227.684  Volume: 391.375
  Hydrophobic surface: 557.517  Hydrophilic surface: 151.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01050712
CHEMDIV-ZINC06875293