MMsINC Database Search


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MMsINC code: MMs02922919

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1ccc(nc1)NC(=S)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3486 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -4.26161	SlogP: 3.26407	Reactive groups: 0

Topological Properties
Globularity: 0.0439209	Sterimol/B1: 3.33578	Sterimol/B2: 3.61076	Sterimol/B3: 3.6396
Sterimol/B4: 4.50787	Sterimol/L: 17.9422

Surface and Volume Properties
Accessible surface: 535.54	Positive charged surface: 284.542	Negative charged surface: 250.998	Volume: 268.5
Hydrophobic surface: 433.153	Hydrophilic surface: 102.387

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.