MMsINC Database Search


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MMsINC code: MMs01425567

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)NCC)N(C(=O)c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H18ClN3O2S/c1-3-21-17(24)11-26-19-22-16-10-13(20)6-9-15(16)18(25)23(19)14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2993 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.66515	SlogP: 4.16562	Reactive groups: 0

Topological Properties
Globularity: 0.0504435	Sterimol/B1: 3.62031	Sterimol/B2: 3.62646	Sterimol/B3: 5.96073
Sterimol/B4: 10.0034	Sterimol/L: 15.3217

Surface and Volume Properties
Accessible surface: 650.765	Positive charged surface: 369.201	Negative charged surface: 281.564	Volume: 351.625
Hydrophobic surface: 522.335	Hydrophilic surface: 128.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.