MMsINC Database Search


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MMsINC code: MMs02217221

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1cccc(NC(=S)Nc2ccccc2)c1C

InChI:

InChI=1/C14H13ClN2S/c1-10-12(15)8-5-9-13(10)17-14(18)16-11-6-3-2-4-7-11/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.699 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.36345	SlogP: 4.45732	Reactive groups: 0

Topological Properties
Globularity: 0.0755023	Sterimol/B1: 2.13449	Sterimol/B2: 3.08997	Sterimol/B3: 3.92191
Sterimol/B4: 6.58768	Sterimol/L: 15.3287

Surface and Volume Properties
Accessible surface: 487.358	Positive charged surface: 240.869	Negative charged surface: 246.489	Volume: 255.75
Hydrophobic surface: 412.141	Hydrophilic surface: 75.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.