MMsINC Database Search


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MMsINC code: MMs00896202

Type: Neutral
Formula: C₁₆H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)N1CCCC1

InChI:

InChI=1/C16H24N4O3S/c21-16(18-13-14-4-3-7-17-12-14)15-5-10-20(11-6-15)24(22,23)19-8-1-2-9-19/h3-4,7,12,15H,1-2,5-6,8-11,13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.22817 kcal/mol

Physical Properties
Molecular Weight: 352.459 g/mol	logS: -0.79102	SlogP: 1.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0587622	Sterimol/B1: 2.44358	Sterimol/B2: 3.00589	Sterimol/B3: 5.50201
Sterimol/B4: 5.79389	Sterimol/L: 17.9043

Surface and Volume Properties
Accessible surface: 604.093	Positive charged surface: 447.36	Negative charged surface: 156.733	Volume: 326
Hydrophobic surface: 492.053	Hydrophilic surface: 112.04

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.