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MMsINC code: MMs02875302

Type: Neutral
Formula: C₁₅H₂₂N₄O₃S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(NC(=S)NC(=O)CC)cc1

InChI:

InChI=1/C15H22N4O3S2/c1-3-14(20)17-15(23)16-12-4-6-13(7-5-12)24(21,22)19-10-8-18(2)9-11-19/h4-7H,3,8-11H2,1-2H3,(H2,16,17,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.757 kcal/mol

Physical Properties
Molecular Weight: 370.498 g/mol	logS: -3.21988	SlogP: 0.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0334238	Sterimol/B1: 2.95977	Sterimol/B2: 3.25398	Sterimol/B3: 4.18876
Sterimol/B4: 5.18519	Sterimol/L: 20.5365

Surface and Volume Properties
Accessible surface: 611.547	Positive charged surface: 424.807	Negative charged surface: 186.74	Volume: 331
Hydrophobic surface: 419.143	Hydrophilic surface: 192.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02875303
PUBCHEM-ZINC02136215