MMsINC Database Search


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MMsINC code: MMs00668985

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1ccccc1NC(=S)NCCc1ncccc1

InChI:

InChI=1/C14H14ClN3S/c15-12-6-1-2-7-13(12)18-14(19)17-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4138 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -4.10327	SlogP: 3.26407	Reactive groups: 0

Topological Properties
Globularity: 0.0255646	Sterimol/B1: 2.5585	Sterimol/B2: 3.20239	Sterimol/B3: 3.24697
Sterimol/B4: 6.46844	Sterimol/L: 16.8461

Surface and Volume Properties
Accessible surface: 531.988	Positive charged surface: 291.205	Negative charged surface: 240.783	Volume: 268.25
Hydrophobic surface: 440.826	Hydrophilic surface: 91.162

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.