ACROSORGANICS-ZINC02506530

MMsINC code: MMs00013688

• Type: Ionized
• Formula: C₅H₄ClN₂O₂S-
• SMILES: Clc1ccncc1S(=O)([O-])=[NH]
• InChI: InChI=1/C5H4ClN2O2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H,(H-,7,9,10)/q-1

Potential Energy
Epot(MMFF94)=11.2084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.618 g/mol
• logS: -1.11203
• SlogP: 0.7066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780888
• Sterimol/B1: 3.209
• Sterimol/B2: 3.23704
• Sterimol/B3: 3.64222
• Sterimol/B4: 4.78522
• Sterimol/L: 9.72092

Surface and Volume Properties

• Accessible surface: 314.809
• Positive charged surface: 125.845
• Negative charged surface: 188.965
• Volume: 138.375
• Hydrophobic surface: 192.283
• Hydrophilic surface: 122.526

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1