MMsINC Database Search


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MMsINC code: MMs01267230

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)NCC)N(Cc3ccccc3)C(=O)c2cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-2-21-17(24)12-26-19-22-16-10-14(20)8-9-15(16)18(25)23(19)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4222 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.13527	SlogP: 4.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0698218	Sterimol/B1: 3.35863	Sterimol/B2: 4.1951	Sterimol/B3: 6.64401
Sterimol/B4: 7.9372	Sterimol/L: 15.7172

Surface and Volume Properties
Accessible surface: 637.085	Positive charged surface: 361.598	Negative charged surface: 275.487	Volume: 349.875
Hydrophobic surface: 508.154	Hydrophilic surface: 128.931

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.