MMsINC Database Search


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MMsINC code: MMs01505265

Type: Neutral
Formula: C₁₅H₁₄ClNO₃S

SMILES:

Clc1cc(C)c(NC(=O)c2cc(S(=O)(=O)C)ccc2)cc1

InChI:

InChI=1/C15H14ClNO3S/c1-10-8-12(16)6-7-14(10)17-15(18)11-4-3-5-13(9-11)21(2,19)20/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3449 kcal/mol

Physical Properties
Molecular Weight: 323.8 g/mol	logS: -4.39032	SlogP: 3.30422	Reactive groups: 0

Topological Properties
Globularity: 0.0280696	Sterimol/B1: 2.75898	Sterimol/B2: 3.16746	Sterimol/B3: 3.36743
Sterimol/B4: 6.79781	Sterimol/L: 16.4771

Surface and Volume Properties
Accessible surface: 538.711	Positive charged surface: 238.671	Negative charged surface: 300.04	Volume: 280.625
Hydrophobic surface: 442.912	Hydrophilic surface: 95.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.