MMsINC Database Search


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MMsINC code: MMs00660917

Type: Neutral
Formula: C₂₀H₂₃ClN₄S₂

SMILES:

Clc1ccc(NC(=S)N2CCN(CC2)C(=S)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H23ClN4S2/c1-23(2)18-9-3-15(4-10-18)19(26)24-11-13-25(14-12-24)20(27)22-17-7-5-16(21)6-8-17/h3-10H,11-14H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.062 kcal/mol

Physical Properties
Molecular Weight: 419.017 g/mol	logS: -6.8927	SlogP: 4.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0599772	Sterimol/B1: 3.16284	Sterimol/B2: 3.43016	Sterimol/B3: 5.81094
Sterimol/B4: 6.33078	Sterimol/L: 19.5849

Surface and Volume Properties
Accessible surface: 675.206	Positive charged surface: 385.62	Negative charged surface: 289.586	Volume: 389.625
Hydrophobic surface: 536.237	Hydrophilic surface: 138.969

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.