MMsINC Database Search


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MMsINC code: MMs01683337

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CNC(=O)c2sc(cc2)C)cc1

InChI:

InChI=1/C14H13ClN2O2S/c1-9-2-7-12(20-9)14(19)16-8-13(18)17-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4128 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -4.38179	SlogP: 3.07842	Reactive groups: 0

Topological Properties
Globularity: 0.0143295	Sterimol/B1: 2.40796	Sterimol/B2: 2.48066	Sterimol/B3: 2.97725
Sterimol/B4: 6.60103	Sterimol/L: 17.8749

Surface and Volume Properties
Accessible surface: 541.836	Positive charged surface: 259.958	Negative charged surface: 281.878	Volume: 271.125
Hydrophobic surface: 448.82	Hydrophilic surface: 93.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.