MMsINC Database Search


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MMsINC code: MMs00456056

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N(C(C)C)CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C17H25N3O4S/c1-12(2)19(11-16(18)21)17(22)15-5-4-10-20(15)25(23,24)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7392 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -3.3243	SlogP: 0.87042	Reactive groups: 0

Topological Properties
Globularity: 0.159951	Sterimol/B1: 3.22339	Sterimol/B2: 3.49206	Sterimol/B3: 6.08384
Sterimol/B4: 7.37577	Sterimol/L: 14.971

Surface and Volume Properties
Accessible surface: 594.947	Positive charged surface: 375.659	Negative charged surface: 219.288	Volume: 340.625
Hydrophobic surface: 405.406	Hydrophilic surface: 189.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.