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PUBCHEM-ZINC05651020

 MMsINC code: MMs03337297
Type: Neutral
Formula: C14H21N3O4S2
SMILES:   S(=O)(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)C)CSCC
InChI:   InChI=1/C14H21N3O4S2/c1-4-22-8-23(21)7-9(2)15-12(18)6-5-11-10(3)16-14(20)17-13(11)19/h5-6,9H,4,7-8H2,1-3H3,(H,15,18)(H2,16,17,19,20)/b6-5+/t9-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=30.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.471 g/mol  logS: -3.01964  SlogP: 0.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792502  Sterimol/B1: 2.24509  Sterimol/B2: 3.2939  Sterimol/B3: 4.3602
  Sterimol/B4: 10.2193  Sterimol/L: 15.9152 
 
 Surface and Volume Properties
  Accessible surface: 630.037  Positive charged surface: 386.028  Negative charged surface: 244.009  Volume: 323.375
  Hydrophobic surface: 335.627  Hydrophilic surface: 294.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.