MMsINC Database Search


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MMsINC code: MMs01170690

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCCN(C)C

InChI:

InChI=1/C15H21N3O2S/c1-17(2)9-8-16-14(19)13-10-21-11-18(13)15(20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0151 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -2.3417	SlogP: 0.8795	Reactive groups: 0

Topological Properties
Globularity: 0.0460753	Sterimol/B1: 3.22696	Sterimol/B2: 3.70581	Sterimol/B3: 4.01414
Sterimol/B4: 5.80005	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 562.345	Positive charged surface: 392.462	Negative charged surface: 169.882	Volume: 295.875
Hydrophobic surface: 448.513	Hydrophilic surface: 113.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01170691
COMGENEX-ZINC04928922