MICROSOURCE-ZINC02037170

MMsINC code: MMs02187914

• Type: Neutral
• Formula: C₁₁H₁₄ClN₃O₄S₃
• SMILES: Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CSCC=C
• InChI: InChI=1/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=-11.8402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.901 g/mol
• logS: -3.4979
• SlogP: 0.9365
• Reactive groups: 0

Topological Properties

• Globularity: 0.137045
• Sterimol/B1: 2.20018
• Sterimol/B2: 3.78051
• Sterimol/B3: 4.43538
• Sterimol/B4: 8.56736
• Sterimol/L: 14.4213

Surface and Volume Properties

• Accessible surface: 559.32
• Positive charged surface: 267.973
• Negative charged surface: 291.347
• Volume: 292.125
• Hydrophobic surface: 242.164
• Hydrophilic surface: 317.156

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