MMsINC Database Search


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MMsINC code: MMs03624568

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S1CC(=O)N(c2c1cccc2)CCCC(=O)NC1CCCCNC1=O

InChI:

InChI=1/C18H23N3O3S/c22-16(20-13-6-3-4-10-19-18(13)24)9-5-11-21-14-7-1-2-8-15(14)25-12-17(21)23/h1-2,7-8,13H,3-6,9-12H2,(H,19,24)(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5704 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.8342	SlogP: 1.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0571772	Sterimol/B1: 2.44015	Sterimol/B2: 3.0693	Sterimol/B3: 4.27687
Sterimol/B4: 7.40304	Sterimol/L: 17.8561

Surface and Volume Properties
Accessible surface: 610.527	Positive charged surface: 405.28	Negative charged surface: 205.247	Volume: 335.625
Hydrophobic surface: 438.647	Hydrophilic surface: 171.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.