MMsINC Database Search


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MMsINC code: MMs03120008

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccncc1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-12-10-15(4-5-16(12)24-3)25(22,23)20-13(2)17(21)19-11-14-6-8-18-9-7-14/h4-10,13,20H,11H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1177 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.44325	SlogP: 1.64822	Reactive groups: 0

Topological Properties
Globularity: 0.0775034	Sterimol/B1: 2.24906	Sterimol/B2: 4.83474	Sterimol/B3: 5.92406
Sterimol/B4: 5.97435	Sterimol/L: 16.817

Surface and Volume Properties
Accessible surface: 625.85	Positive charged surface: 418.088	Negative charged surface: 207.762	Volume: 334.625
Hydrophobic surface: 463.561	Hydrophilic surface: 162.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.