MMsINC Database Search


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MMsINC code: MMs02960230

Type: Neutral
Formula: C₁₈H₂₆ClN₃OS

SMILES:

Clc1cccc(NC(=S)N(C(C)C)C2CCN(CC2)C(=O)C)c1C

InChI:

InChI=1/C18H26ClN3OS/c1-12(2)22(15-8-10-21(11-9-15)14(4)23)18(24)20-17-7-5-6-16(19)13(17)3/h5-7,12,15H,8-11H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.217 kcal/mol

Physical Properties
Molecular Weight: 367.945 g/mol	logS: -4.95128	SlogP: 4.06652	Reactive groups: 0

Topological Properties
Globularity: 0.148513	Sterimol/B1: 2.37952	Sterimol/B2: 5.05745	Sterimol/B3: 5.18915
Sterimol/B4: 5.86669	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 594.443	Positive charged surface: 345.045	Negative charged surface: 249.398	Volume: 351
Hydrophobic surface: 487.399	Hydrophilic surface: 107.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.