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NCID-ZINC01757743

 MMsINC code: MMs02365547
Type: Neutral
Formula: C14H21N3O4S
SMILES:   S(C(C)C)CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO
InChI:   InChI=1/C14H21N3O4S/c1-8(2)22-7-10(6-18)16-12(19)5-4-11-9(3)15-14(21)17-13(11)20/h4-5,8,10,18H,6-7H2,1-3H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=33.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -2.85095  SlogP: 0.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740199  Sterimol/B1: 2.18496  Sterimol/B2: 4.24054  Sterimol/B3: 5.54401
  Sterimol/B4: 5.86599  Sterimol/L: 17.0737 
 
 Surface and Volume Properties
  Accessible surface: 592.179  Positive charged surface: 380.008  Negative charged surface: 212.171  Volume: 300.25
  Hydrophobic surface: 302.193  Hydrophilic surface: 289.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.