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PUBCHEM-ZINC06202225

 MMsINC code: MMs03609792
Type: Neutral
Formula: C18H29N3O4S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO
InChI:   InChI=1/C18H29N3O4S/c1-17(2)11-4-5-18(17,3)14(24)10(11)8-13(23)20-12(9-22)15(25)21-16-19-6-7-26-16/h10-12,14,22,24H,4-9H2,1-3H3,(H,20,23)(H,19,21,25)/t10-,11-,12+,14-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=143.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -3.76892  SlogP: 0.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065484  Sterimol/B1: 2.57304  Sterimol/B2: 3.08829  Sterimol/B3: 5.26069
  Sterimol/B4: 6.07049  Sterimol/L: 18.3164 
 
 Surface and Volume Properties
  Accessible surface: 629.683  Positive charged surface: 463.003  Negative charged surface: 166.679  Volume: 357.625
  Hydrophobic surface: 377.603  Hydrophilic surface: 252.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.