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IBS-ZINC02114045

 MMsINC code: MMs01788284
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S1CC2NC(=O)NC2(O)C1CCCCC(O)=O
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=16.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -1.23038  SlogP: 0.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820602  Sterimol/B1: 2.34945  Sterimol/B2: 2.59058  Sterimol/B3: 4.59775
  Sterimol/B4: 6.11152  Sterimol/L: 14.4431 
 
 Surface and Volume Properties
  Accessible surface: 459.006  Positive charged surface: 306.566  Negative charged surface: 152.44  Volume: 224.375
  Hydrophobic surface: 188.602  Hydrophilic surface: 270.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01788285
IBS-ZINC02114045