MMsINC Database Search


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MMsINC code: MMs00406201

Type: Neutral
Formula: C₁₅H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCCCn1ccnc1)C

InChI:

InChI=1/C15H20N4O3S/c1-18(23(2,21)22)14-6-4-13(5-7-14)15(20)17-8-3-10-19-11-9-16-12-19/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5915 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -1.93891	SlogP: 1.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0299469	Sterimol/B1: 3.10017	Sterimol/B2: 4.04378	Sterimol/B3: 4.10364
Sterimol/B4: 5.94308	Sterimol/L: 17.9452

Surface and Volume Properties
Accessible surface: 590.491	Positive charged surface: 392.936	Negative charged surface: 197.555	Volume: 309.5
Hydrophobic surface: 449.61	Hydrophilic surface: 140.881

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.