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MMsINC code: MMs02264057

Type: Tautomer
Formula: C₂₄H₃₀N₄S₂

SMILES:

S(CCN(C)C)c1cc(ccc1)-c1ncnc(c1)-c1cc(SCCN(C)C)ccc1

InChI:

InChI=1/C24H30N4S2/c1-27(2)11-13-29-21-9-5-7-19(15-21)23-17-24(26-18-25-23)20-8-6-10-22(16-20)30-14-12-28(3)4/h5-10,15-18H,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.826 kcal/mol

Physical Properties
Molecular Weight: 438.664 g/mol	logS: -6.91668	SlogP: 5.118	Reactive groups: 0

Topological Properties
Globularity: 0.00761114	Sterimol/B1: 2.57	Sterimol/B2: 3.62165	Sterimol/B3: 4.48845
Sterimol/B4: 5.33731	Sterimol/L: 27.2889

Surface and Volume Properties
Accessible surface: 799.7	Positive charged surface: 564.67	Negative charged surface: 223.384	Volume: 440.75
Hydrophobic surface: 663.985	Hydrophilic surface: 135.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02264056
NCID-ZINC01614120