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PUBCHEM-ZINC00490238

 MMsINC code: MMs02692287
Type: Neutral
Formula: C16H18N4O2S
SMILES:   S=C(NCC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1
InChI:   InChI=1/C16H18N4O2S/c1-2-17-16(23)20-12(15(21)22)8-11-13(19-9-18-11)14(20)10-6-4-3-5-7-10/h3-7,9,12,14H,2,8H2,1H3,(H,17,23)(H,18,19)(H,21,22)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.9047  SlogP: 1.80027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422248  Sterimol/B1: 4.0679  Sterimol/B2: 5.52278  Sterimol/B3: 5.8206
  Sterimol/B4: 6.49255  Sterimol/L: 12.1113 
 
 Surface and Volume Properties
  Accessible surface: 538.614  Positive charged surface: 354.244  Negative charged surface: 184.37  Volume: 296.875
  Hydrophobic surface: 362.475  Hydrophilic surface: 176.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.