MMsINC Database Search


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MMsINC code: MMs00148664

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1NC(=O)c1cccnc1)C

InChI:

InChI=1/C17H20N4O3S/c1-25(23,24)21-11-9-20(10-12-21)16-7-3-2-6-15(16)19-17(22)14-5-4-8-18-13-14/h2-8,13H,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.822 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -2.05702	SlogP: 1.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0753802	Sterimol/B1: 3.13918	Sterimol/B2: 4.06477	Sterimol/B3: 4.35534
Sterimol/B4: 7.57475	Sterimol/L: 16.3801

Surface and Volume Properties
Accessible surface: 585.243	Positive charged surface: 372.136	Negative charged surface: 213.106	Volume: 327.625
Hydrophobic surface: 461.363	Hydrophilic surface: 123.88

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

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Ions/Tautomers related molecules: no related molecules available.