MMsINC Database Search


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MMsINC code: MMs00619249

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1cc(NC(=S)NCCc2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2605 kcal/mol

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

Topological Properties
Globularity: 0.0289748	Sterimol/B1: 2.41047	Sterimol/B2: 3.29228	Sterimol/B3: 4.11576
Sterimol/B4: 4.54039	Sterimol/L: 17.4751

Surface and Volume Properties
Accessible surface: 533.099	Positive charged surface: 292.166	Negative charged surface: 240.933	Volume: 267.875
Hydrophobic surface: 435.402	Hydrophilic surface: 97.697

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.